GENERAL INFO

Title: Figure 6, Compound 12, Conformer A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504736
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C17H21NO5S
Calculation type: Geometry optimization Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1489.51058402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 3.7992 2.3083 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1795 -143.4454 -124.3889 -1.9924 13.8157 -3.2217

JOB |

Energies

Energy Value Units
SCF Done: -1489.51058402 Eh
Zero-point correction 0.368089 Eh
Thermal correction to Energy 0.390105 Eh
Thermal correction to Enthalpy 0.391049 Eh
Thermal correction to Gibbs Free Energy 0.315542 Eh
Sum of electronic and zero-point Energies -1489.142495 Eh
Sum of electronic and thermal Energies -1489.120479 Eh
Sum of electronic and thermal Enthalpies -1489.119535 Eh
Sum of electronic and thermal Free Energies -1489.195042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 3.7992 2.3083 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1795 -143.4454 -124.3889 -1.9924 13.8157 -3.2217

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